519545
  -OEChem-04232404553D

 40 42  0     1  0  0  0  0  0999 V2000
    2.0757    2.4774   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.6008    0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4373    0.5337    0.9756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9061    0.9496    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1411   -0.2119   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2877   -0.4485   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.3145    0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5546    1.5780    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -2.0016    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.2119    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.5090   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    2.2953   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    1.0860    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -2.3255    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.8858   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.8344   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.1423    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.0626   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    0.3975   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -1.3388   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -0.7147    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    2.6178    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    1.4748    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -2.7731    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -2.0675    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.5658    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    1.6639   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    3.1342    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    2.3338   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.2021    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.2323    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    1.9398    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -3.2570    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -1.9742   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.6549   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.4708   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -2.7807    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -1.0518    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.9221   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    3.3301   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519545

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 -0.28
12 0.28
14 -0.29
16 0.14
33 0.15
40 0.4
5 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
5 2 3 7 8 10 rings
8 2 3 4 5 6 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0007ED7900000001

> <PUBCHEM_MMFF94_ENERGY>
62.6562

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17988633073698332224
10948715 1 17534051158215024061
11132069 177 17983570802327363178
11680986 33 18339078302017701202
12138202 97 17828760982280284343
12326174 3 17749104508769346016
12423570 1 15960644018771752033
13132413 78 18122353375834712796
13140716 1 18341620256883962793
13172582 1 17768263314194299049
13380535 220 18270117903158949561
14181834 199 18201427078281565876
144361 1 17773620340797596941
14761567 1 18195543694445444055
14817 1 11862510298191653660
15219459 52 18335703870650831524
15490181 8 18264488558174916025
16945 1 18196654218564526249
193761 8 18265065810480585994
20511035 2 18273217499362351890
20645476 183 17612020882141863268
21501502 16 18272093803179952993
22112679 90 18128550261975909239
2334 1 18412265034056102273
23388829 49 18268430139867356786
23402539 116 18196085548074071078
23419403 2 15752235141970758993
23552423 10 18411418406198072497
241688 4 18194117421689938272
2748010 2 18339074900097186259
5084963 1 18342459231437207657
528886 8 18043539300008172307
63268167 104 18122346774570153731
7364860 26 18202275913995424090
81228 2 17762914164476762194

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.88
2.67
1.21
1.05
0.53
0.04
-0.83
0.57
-1.23
0.07
0.01
0.26
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.844

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$